2-[4-(4-formyl-5-phenyl-1,3-oxazol-2-yl)phenyl]sulfanyl-2-methylpropanoic acid

C20H17NO4S — CID 142239112

IUPAC2-[4-(4-formyl-5-phenyl-1,3-oxazol-2-yl)phenyl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc(-c2nc(C=O)c(-c3ccccc3)o2)cc1)C(=O)O
InChIInChI=1S/C20H17NO4S/c1-20(2,19(23)24)26-15-10-8-14(9-11-15)18-21-16(12-22)17(25-18)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,23,24)
InChIKeyHRHNIOFVHJASQK-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.78
Rot. Bonds6

About 2-[4-(4-formyl-5-phenyl-1,3-oxazol-2-yl)phenyl]sulfanyl-2-methylpropanoic acid

2-[4-(4-formyl-5-phenyl-1,3-oxazol-2-yl)phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 142239112) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-[4-(4-formyl-5-phenyl-1,3-oxazol-2-yl)phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(4-formyl-5-phenyl-1,3-oxazol-2-yl)phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID142239112
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name2-[4-(4-formyl-5-phenyl-1,3-oxazol-2-yl)phenyl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1ccc(-c2nc(C=O)c(-c3ccccc3)o2)cc1)C(=O)O
InChIInChI=1S/C20H17NO4S/c1-20(2,19(23)24)26-15-10-8-14(9-11-15)18-21-16(12-22)17(25-18)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,23,24)
InChIKeyHRHNIOFVHJASQK-UHFFFAOYSA-N
XLogP4.78
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[4-(4-formyl-5-phenyl-1,3-oxazol-2-yl)phenyl]sulfanyl-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpropanoic acid
CID 54003454
2-[4-(4-carboxy-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylic acid
CID 71408646
ethyl 2-(4-methylsulfanylphenyl)-5-phenyl-1,3-oxazole-4-carboxylate
CID 166154754
N-[2-(4-chlorophenyl)-5-phenyl-1,3-oxazol-4-yl]acetamide
CID 14269261
2-methyl-2-[4-[4-[[(E)-pent-2-en-2-yl]carbamoyl]-5-phenyl-1,3-thiazol-2-yl]phenyl]sulfanylpropanoic acid
CID 142239039
ethyl 2-[4-(4-ethoxycarbonyl-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylate
CID 54770782
5-tert-butyl-2-(3,4-difluorophenyl)-1,3-oxazole-4-carbaldehyde
CID 122477399
5-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbaldehyde
CID 175523601
6-(4,5-diphenyl-1,3-oxazol-2-yl)naphthalene-2-carboxylic acid
CID 10430529
2-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid
CID 81223346
5-methyl-2,6-diphenyl-1,3-oxazin-4-one
CID 13028435
1-(2,5-diphenyl-1,3-oxazol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]methanimine
CID 58932997

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-formyl-5-phenyl-1,3-oxazol-2-yl)phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-(4-formyl-5-phenyl-1,3-oxazol-2-yl)phenyl]sulfanyl-2-methylpropanoic acid (CID 142239112) is 2-[4-(4-formyl-5-phenyl-1,3-oxazol-2-yl)phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(4-formyl-5-phenyl-1,3-oxazol-2-yl)phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(4-formyl-5-phenyl-1,3-oxazol-2-yl)phenyl]sulfanyl-2-methylpropanoic acid is CC(C)(Sc1ccc(-c2nc(C=O)c(-c3ccccc3)o2)cc1)C(=O)O.
What is the InChIKey of 2-[4-(4-formyl-5-phenyl-1,3-oxazol-2-yl)phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is HRHNIOFVHJASQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-20(2,19(23)24)26-15-10-8-14(9-11-15)18-21-16(12-22)17(25-18)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,23,24).
What are the key properties of 2-[4-(4-formyl-5-phenyl-1,3-oxazol-2-yl)phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-(4-formyl-5-phenyl-1,3-oxazol-2-yl)phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 367.43 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-formyl-5-phenyl-1,3-oxazol-2-yl)phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 142239112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).